Materials Data on PbS2N3 by Materials Project

Abstract

PbN3S2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four PbN3S2 clusters. Pb4+ is bonded in a 1-coordinate geometry to two N and one S2- atom. There are one shorter (2.27 Å) and one longer (2.40 Å) Pb–N bond lengths. The Pb–S bond length is 2.75 Å. There are three inequivalent N sites. In the first N site, N is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.62 Å) and one longer (1.66 Å) N–S bond length. In the second N site, N is bonded in a bent 120 degrees geometry to one Pb4+ and one S2- atom. The N–S bond length is 1.53 Å. In the third N site, N is bonded in a distorted single-bond geometry to one Pb4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Pb4+ and one N atom. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N atoms.